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A CSF-based multi-reference coupled pair approximation III. An application to F2, As2 and As+2 |
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| Authors: | Kiyoshi Tanaka Yuji Mochizuki |
| Institution: | (1) Division of Natural Sciences, The University of Electro-Communications, 1-5-1, Chofugaoka, Chofu, Tokyo, 182, Japan, JP;(2) Exploratory Research Laboratory, Fundamental Research Laboratories, NEC Corporation, Miyukigaoka 34, Tsukuba, Ibaraki, 305, Japan, JP |
| Abstract: | Using the newly developed multi-reference coupled pair approximation program code, the adiabatic potential curves of the ground states of F 2, As 2 and As 2 + were calculated. Computed spectroscopic constants of these molecules were found to be in good agreement with experimental values. The resulting binding energy of As 2 (3.86 eV) was compared with the experimental value of 3.99 eV 15] and the best multi-reference configuration interaction value (3.58 eV) reported previously by the present authors. The calculated first adiabatic ionization potential of As 2 (9.67 eV) was found to be in good agreement with the experimental result. Received: 5 July 1997 / Accepted: 27 August 1997 |
| Keywords: | : Multi-reference coupled pair approximation Multi-reference single and double configuration interaction Size consistency Spectroscopic constants Ionization potential |
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